Materials Data on Ba4Bi3F17 by Materials Project

Abstract

Ba4Bi3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.04 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.17 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.34–2.45 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.32–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.49 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted face and corner-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa2Bi2 tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa2Bi2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa2Bi2 tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa4 tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Bi tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°.